2-(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-imidazol-2-yl)benzonitrile

• ChemBase编号: 752221
• 分子式: C17H12F3N5
• 平均质量: 343.3058896
• 单一同位素质量: 343.10448007
• SMILES: c1(n(Cc2nc(C(F)(F)F)cc(n2)C)ccn1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nccn1Cc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C17H12F3N5/c1-11-8-14(17(18,19)20)24-15(23-11)10-25-7-6-22-16(25)13-5-3-2-4-12(13)9-21/h2-8H,10H2,1H3
• InChIKey: QMUGEXBQGDDPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-imidazol-2-yl)benzonitrile
• IUPAC传统名: 2-(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}imidazol-2-yl)benzonitrile
• 别名: 2-(1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-imidazol-2-yl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2414958
• LogD (pH = 7.4): 3.6785698
• Log P: 3.6897275
• 摩尔折射率: 95.7135 cm^3
• 极化性: 31.62481 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.69
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4